USER MOD reduce.3.24.130724 H: found=0, std=0, add=20, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 21 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 6 SER OG : rot 180:sc= 0.0128 USER MOD ----------------------------------------------------------------- ATOM 60 N PHE A 5 2.162 -1.641 -7.917 1.00 75.31 N ATOM 61 CA PHE A 5 1.128 -0.662 -7.601 1.00 70.23 C ATOM 62 C PHE A 5 0.994 0.367 -8.720 1.00 35.20 C ATOM 63 O PHE A 5 1.980 0.748 -9.349 1.00 45.21 O ATOM 64 CB PHE A 5 1.449 0.042 -6.281 1.00 70.13 C ATOM 65 CG PHE A 5 0.228 0.437 -5.500 1.00 63.04 C ATOM 66 CD1 PHE A 5 -0.407 -0.476 -4.674 1.00 52.31 C ATOM 67 CD2 PHE A 5 -0.284 1.721 -5.593 1.00 41.10 C ATOM 68 CE1 PHE A 5 -1.531 -0.115 -3.954 1.00 25.32 C ATOM 69 CE2 PHE A 5 -1.406 2.087 -4.875 1.00 15.41 C ATOM 70 CZ PHE A 5 -2.031 1.168 -4.055 1.00 73.22 C ATOM 0 HA PHE A 5 0.180 -1.191 -7.502 1.00 70.23 H new ATOM 0 HB2 PHE A 5 2.065 -0.616 -5.668 1.00 70.13 H new ATOM 0 HB3 PHE A 5 2.042 0.933 -6.488 1.00 70.13 H new ATOM 0 HD1 PHE A 5 -0.020 -1.481 -4.591 1.00 52.31 H new ATOM 0 HD2 PHE A 5 0.199 2.444 -6.234 1.00 41.10 H new ATOM 0 HE1 PHE A 5 -2.017 -0.836 -3.313 1.00 25.32 H new ATOM 0 HE2 PHE A 5 -1.794 3.092 -4.955 1.00 15.41 H new ATOM 0 HZ PHE A 5 -2.909 1.452 -3.494 1.00 73.22 H new ATOM 80 N SER A 6 -0.235 0.811 -8.962 1.00 54.53 N ATOM 81 CA SER A 6 -0.501 1.793 -10.008 1.00 20.23 C ATOM 82 C SER A 6 -0.814 3.159 -9.404 1.00 22.51 C ATOM 83 O SER A 6 -1.172 3.281 -8.232 1.00 74.55 O ATOM 84 CB SER A 6 -1.666 1.332 -10.885 1.00 70.44 C ATOM 85 OG SER A 6 -2.453 0.359 -10.219 1.00 44.23 O ATOM 0 H SER A 6 -1.062 0.507 -8.449 1.00 54.53 H new ATOM 0 HA SER A 6 0.394 1.883 -10.623 1.00 20.23 H new ATOM 0 HB2 SER A 6 -2.287 2.188 -11.149 1.00 70.44 H new ATOM 0 HB3 SER A 6 -1.282 0.917 -11.817 1.00 70.44 H new ATOM 0 HG SER A 6 -3.192 0.082 -10.800 1.00 44.23 H new ATOM 91 N PRO A 7 -0.675 4.212 -10.222 1.00 51.14 N ATOM 92 CA PRO A 7 -0.938 5.589 -9.792 1.00 71.43 C ATOM 93 C PRO A 7 -2.421 5.847 -9.551 1.00 14.10 C ATOM 94 O PRO A 7 -3.279 5.263 -10.213 1.00 54.45 O ATOM 95 CB PRO A 7 -0.433 6.430 -10.967 1.00 61.11 C ATOM 96 CG PRO A 7 -0.525 5.526 -12.148 1.00 31.03 C ATOM 97 CD PRO A 7 -0.251 4.141 -11.631 1.00 34.42 C ATOM 0 HA PRO A 7 -0.451 5.820 -8.844 1.00 71.43 H new ATOM 0 HB2 PRO A 7 -1.042 7.324 -11.104 1.00 61.11 H new ATOM 0 HB3 PRO A 7 0.592 6.764 -10.803 1.00 61.11 H new ATOM 0 HG2 PRO A 7 -1.512 5.583 -12.607 1.00 31.03 H new ATOM 0 HG3 PRO A 7 0.199 5.808 -12.912 1.00 31.03 H new ATOM 0 HD2 PRO A 7 -0.814 3.388 -12.182 1.00 34.42 H new ATOM 0 HD3 PRO A 7 0.804 3.880 -11.721 1.00 34.42 H new